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NIH-ZINC06498400

 MMsINC code: MMs02537620
Type: Neutral
Formula: C15H14N2O4
SMILES:   O1c2c(cc(CC)c(OC)c2)C(O)=C(c2nocc2)C1=N
InChI:   InChI=1/C15H14N2O4/c1-3-8-6-9-12(7-11(8)19-2)21-15(16)13(14(9)18)10-4-5-20-17-10/h4-7,16,18H,3H2,1-2H3/b16-15-

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Potential Energy
Epot(MMFF94)=85.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.287 g/mol  logS: -3.94867  SlogP: 3.04154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228849  Sterimol/B1: 2.06891  Sterimol/B2: 2.14301  Sterimol/B3: 3.37505
  Sterimol/B4: 6.70233  Sterimol/L: 15.0908 
 
 Surface and Volume Properties
  Accessible surface: 495.241  Positive charged surface: 315.362  Negative charged surface: 179.879  Volume: 259.875
  Hydrophobic surface: 354.625  Hydrophilic surface: 140.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.